DOTA-benzene

CAT: 0804-HY-W038001Size: 1 EachDry Ice: NoHazardous: No

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Description

DOTA-benzene is a DOTA-based small molecule hapten. DOTA-biotin has been used extensively as a hapten for PRIT[1].

CAS Number

123317-52-2

UNSPSC

12352005

Hazard Statement

H302-H315-H319-H335

Target

Others

Type

Reference compound

Related Pathways

Others

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/dota-benzene.html

Solubility

10 mM in DMSO

Smiles

O=C(CN1CCN(CCN(C(CN(CC1)CC(O)=O)CC2=CC=C(C=C2)N)CC(O)=O)CC(O)=O)O

Molecular Formula

C23H35N5O8

Molecular Weight

509.55

Precautions

P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

References & Citations

[1]Kelly Davis Orcutt, et al. Biodistribution and Clearance of Small Molecule Hapten Chelates for Pretargeted Radioimmunotherapy. Mol Imaging Biol. 2011 Apr;13 (2) :215-21.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

2-(4-Aminobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid

CAS Number	123317-52-2
PubChem CID	11016672
IUPAC Name	2-[6-[(4-aminophenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Formula	C23H35N5O8
Molecular Weight	509.6
XLogP	-9.2
Topological Polar Surface Area	188
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	10
Heavy Atom Count	36
Formal Charge	0
Complexity	746

SMILES

C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N)CC(=O)O)CC(=O)O

InChI

InChI=1S/C23H35N5O8/c24-18-3-1-17(2-4-18)11-19-12-27(15-22(33)34)8-7-25(13-20(29)30)5-6-26(14-21(31)32)9-10-28(19)16-23(35)36/h1-4,19H,5-16,24H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)

InChIKey

VEYDUAGNNSZVTN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123317-52-2

CID: 11016672

Formula: C23H35N5O8

MW: 509.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	509.6
XLogP3	-9.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	10
Exact Mass	509.24856309
Monoisotopic Mass	509.24856309
Topological Polar Surface Area	188 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	746
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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DOTA-benzene

Chemical Information

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